4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one

C16H18N2O5 — CID 94761522

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2Cc1c(C)noc1C
InChIInChI=1S/C16H18N2O5/c1-9-12(10(2)23-17-9)6-18-13-4-11(7-19)5-14(21-3)16(13)22-8-15(18)20/h4-5,19H,6-8H2,1-3H3
InChIKeyOVVLACKKOMVDBV-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.72
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one (PubChem CID 94761522) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
PubChem CID94761522
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2Cc1c(C)noc1C
InChIInChI=1S/C16H18N2O5/c1-9-12(10(2)23-17-9)6-18-13-4-11(7-19)5-14(21-3)16(13)22-8-15(18)20/h4-5,19H,6-8H2,1-3H3
InChIKeyOVVLACKKOMVDBV-UHFFFAOYSA-N
XLogP1.72
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanol
CID 28782952
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-2,6-dione
CID 121224616
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711143
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82155753
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766233
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one (CID 94761522) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one is COc1cc(CO)cc2c1OCC(=O)N2Cc1c(C)noc1C.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The InChIKey is OVVLACKKOMVDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-9-12(10(2)23-17-9)6-18-13-4-11(7-19)5-14(21-3)16(13)22-8-15(18)20/h4-5,19H,6-8H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one has a molecular weight of 318.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 94761522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).